ChemSpider 2D Image | Ethyl nipecotate | C8H15NO2

Ethyl nipecotate

  • Molecular FormulaC8H15NO2
  • Average mass157.210 Da
  • Monoisotopic mass157.110275 Da
  • ChemSpider ID89394

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(±)-ETHYL NIPECOTATE
276-211-9 [EINECS]
3-Pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Piperidinecarboxylic acid ethyl ester
3-Piperidinecarboxylic acid, ethyl ester [ACD/Index Name]
3-Piperidinecarboxylic acid, ethyl ester, (±)-
5006-62-2 [RN]
Ethyl 3-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl nipecotate
ethyl piperidine-3-carboxylate
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

118388 [DBID]
MFCD00005991 [DBID]
NSC 158451 [DBID]
194360_ALDRICH [DBID]
80655_FLUKA [DBID]
CCRIS 4693 [DBID]
NSC158451 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-14449] , [NC-37210] , [NC-38890]
    • Safety:

      20/21/22 Novochemy [NC-14449] , [NC-37210] , [NC-38890]
      20/21/36/37/39 Novochemy [NC-14449] , [NC-37210] , [NC-38890]
      23-26-37/39-60 Alfa Aesar [H57185] , [H57662]
      23-26-37-60 Alfa Aesar B24155
      26-37 Alfa Aesar B24155
      36/37/38 Alfa Aesar B24155
      37/38-41 Alfa Aesar [H57185] , [H57662]
      GHS07 Biosynth W-105989
      GHS07; GHS09 Novochemy [NC-14449] , [NC-37210] , [NC-38890]
      H315; H319; H335 Biosynth W-105989
      H315-H319-H335 Alfa Aesar B24155
      H332; H403 Novochemy [NC-14449] , [NC-37210] , [NC-38890]
      IRRITANT Matrix Scientific 075855
      Irritant SynQuest 4H56-1-4X
      Irritant/Flammable SynQuest 4H56-1-4X, 62163
      P261; P305+P351+P338 Biosynth W-105989
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B24155
      P332+P313; P305+P351+P338 Novochemy [NC-14449] , [NC-37210] , [NC-38890]
      R10,R36/37/38 SynQuest 4H56-1-4X, 62163
      R52/53 Novochemy [NC-37210] , [NC-38890]
      S16,S24/25,S26,S33,S36/37/39,S45 SynQuest 4H56-1-4X, 62163
      Warning Alfa Aesar B24155
      Warning Biosynth W-105989
      Warning Novochemy [NC-14449] , [NC-37210] , [NC-38890]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B24155
      Xn Novochemy [NC-14449] , [NC-37210] , [NC-38890]
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 238.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 90.6±0.0 °C
Index of Refraction: 1.449
Molar Refractivity: 42.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.96
ACD/LogD (pH 5.5): -1.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.02
Polar Surface Area: 38 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 156.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0583  (Modified Grain method)
    Subcooled liquid VP: 0.071 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.531e+004
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.799e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-008  atm-m3/mole
   Group Method:   3.46E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.601E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -5.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0007
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0164  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8932  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7626
   Biowin6 (MITI Non-Linear Model):   0.8044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6910
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.47 Pa (0.071 mm Hg)
  Log Koa (Koawin est  ): 6.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17E-007 
       Octanol/air (Koa) model:  1.56E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.14E-005 
       Mackay model           :  2.54E-005 
       Octanol/air (Koa) model:  0.000125 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.7657 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.430 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.84E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.71
      Log Koc:  1.907 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.639E-003  L/mol-sec
  Kb Half-Life at pH 8:      13.400  years  
  Kb Half-Life at pH 7:     133.996  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.183 (BCF = 1.523)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.122E+005  hours   (8840 days)
    Half-Life from Model Lake : 2.315E+006  hours   (9.644E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0629          2.86         1000       
   Water     34.7            360          1000       
   Soil      65.1            720          1000       
   Sediment  0.0721          3.24e+003    0          
     Persistence Time: 555 hr




                    

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